2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane

C20H31N5O2S3 — CID 143076596

IUPAC2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane
SMILESCC.CC.Cc1ccc(CNc2nsnc2Nc2csc(SN(C)C3CC3)c2O)o1
InChIInChI=1S/C16H19N5O2S3.2C2H6/c1-9-3-6-11(23-9)7-17-14-15(20-26-19-14)18-12-8-24-16(13(12)22)25-21(2)10-4-5-10;2*1-2/h3,6,8,10,22H,4-5,7H2,1-2H3,(H,17,19)(H,18,20);2*1-2H3
InChIKeyUZLICEOAWHXRJY-UHFFFAOYSA-N
MW469.70 g/mol
LogP6.72
Rot. Bonds8

About 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane

2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane (PubChem CID 143076596) has the molecular formula C20H31N5O2S3 and a molecular weight of 469.70 g/mol. Its IUPAC name is 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane.

Molecular Properties

Compound Name2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane
PubChem CID143076596
Molecular FormulaC20H31N5O2S3
Molecular Weight469.70 g/mol
Exact Mass469.16
IUPAC Name2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane
SMILESCC.CC.Cc1ccc(CNc2nsnc2Nc2csc(SN(C)C3CC3)c2O)o1
InChIInChI=1S/C16H19N5O2S3.2C2H6/c1-9-3-6-11(23-9)7-17-14-15(20-26-19-14)18-12-8-24-16(13(12)22)25-21(2)10-4-5-10;2*1-2/h3,6,8,10,22H,4-5,7H2,1-2H3,(H,17,19)(H,18,20);2*1-2H3
InChIKeyUZLICEOAWHXRJY-UHFFFAOYSA-N
XLogP6.72
TPSA86.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-hydroxy-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
CID 143077354
4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 154544953
4-bromo-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine
CID 79399146
2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol
CID 142883760
6-N,5-dimethyl-4-N-[(5-methylfuran-2-yl)methyl]pyrimidine-4,6-diamine
CID 80832158
(2Z,5E)-3-hydroxy-2-methyl-5-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]octa-2,5-dienamide
CID 143076764
6-chloro-2-cyclopropyl-5-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-4-amine
CID 80972164
2-chloro-N-[(5-methylfuran-2-yl)methyl]thiophen-3-amine
CID 130671044
3-[[(5-methylfuran-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 115654567
2-methyl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;hydrochloride
CID 50999742
2-(2-amino-1,3-thiazol-4-yl)-N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 62797846
3-hydroxy-N,N-dimethyl-4-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxamide
CID 70833686

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane?
The IUPAC name of 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane (CID 143076596) is 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane.
What is the SMILES notation for 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane?
The canonical SMILES for 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane is CC.CC.Cc1ccc(CNc2nsnc2Nc2csc(SN(C)C3CC3)c2O)o1.
What is the InChIKey of 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane?
The InChIKey is UZLICEOAWHXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S3.2C2H6/c1-9-3-6-11(23-9)7-17-14-15(20-26-19-14)18-12-8-24-16(13(12)22)25-21(2)10-4-5-10;2*1-2/h3,6,8,10,22H,4-5,7H2,1-2H3,(H,17,19)(H,18,20);2*1-2H3.
What are the key properties of 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane?
2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane has a molecular weight of 469.70 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane is sourced from PubChem (CID 143076596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).